1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone

C12H23N3O — CID 79280252

IUPAC1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCCC(N(C)C)C1
InChIInChI=1S/C12H23N3O/c1-4-7-13-9-12(16)15-8-5-6-11(10-15)14(2)3/h4,11,13H,1,5-10H2,2-3H3
InChIKeyMRMGMAIZPPIMJI-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.31
Rot. Bonds5

About 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone

1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone (PubChem CID 79280252) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone
PubChem CID79280252
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCCC(N(C)C)C1
InChIInChI=1S/C12H23N3O/c1-4-7-13-9-12(16)15-8-5-6-11(10-15)14(2)3/h4,11,13H,1,5-10H2,2-3H3
InChIKeyMRMGMAIZPPIMJI-UHFFFAOYSA-N
XLogP0.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone (CID 79280252) is 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)N1CCCC(N(C)C)C1.
What is the InChIKey of 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone?
The InChIKey is MRMGMAIZPPIMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-7-13-9-12(16)15-8-5-6-11(10-15)14(2)3/h4,11,13H,1,5-10H2,2-3H3.
What are the key properties of 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone?
1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone has a molecular weight of 225.34 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)piperidin-1-yl]-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 79280252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).